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| SMILES: | O1CC12CCCC1C2(COC(=O)\C(=C/C)\C)C(O)CC(C)C1(CCC1=CC(OC1)=O)C |
| InChI: | InChI=1/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5-/t17-,19-,20+,23+,24-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=140.241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.557 g/mol | logS: -5.46821 | SlogP: 3.7217 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.143285 | Sterimol/B1: 2.10625 | Sterimol/B2: 4.09175 | Sterimol/B3: 6.31702 | |||
| Sterimol/B4: 6.48562 | Sterimol/L: 18.5029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.772 | Positive charged surface: 426.548 | Negative charged surface: 236.224 | Volume: 424.375 | |||
| Hydrophobic surface: 465.224 | Hydrophilic surface: 197.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.